[QE-users] Issues with vc-relax for a slab
Anupriya Nyayban
anupriya_rs at phy.nits.ac.in
Fri Jan 26 11:28:53 CET 2024
Dear Dr. Chirantan Pramanik,
Thank you for the reply!
No, I haven't done vc-relax for a surface earlier but with relax also I am
facing a similar problem. However, I will try 'relax calculation' by
increasing the electron_maxstep.
with regards
Anupriya Nyayban
Postdoc, IIT Madras
On Fri, Jan 26, 2024 at 12:44 PM Anupriya Nyayban <
anupriya_rs at phy.nits.ac.in> wrote:
> Dear users and experts,
>
> I have considered a (311) plane of 2 layers of ZnFe2O4 structure. The
> attached input file is for the vc-relax calculation.
>
> &CONTROL
> calculation='vc-relax'
> restart_mode='from_scratch',
> prefix='zn'
> pseudo_dir = '.'
> outdir='tmp'
> verbosity='high'
> etot_conv_thr = 1.0D-5
> forc_conv_thr = 1.0D-4
> /
> &SYSTEM
> ibrav = 0
> A = 21.62370
> nat = 112
> ntyp = 3
> ecutwfc = 30.0,
> ecutrho = 240.0,
> occupations = 'smearing',
> smearing = 'mv',
> degauss = 0.02,
> vdw_corr = 'DFT-D3'
> /
> &ELECTRONS
> conv_thr = 1.d-9
> mixing_beta = 0.3
> electron_maxstep = 300
> startingpot = "atomic"
> startingwfc = "atomic+random"
> /
> &IONS
> ion_dynamics = "bfgs"
> /
> &CELL
> cell_dynamics = "bfgs"
> press_conv_thr = 5.00000e-01
> /
> CELL_PARAMETERS {alat}
> 1.000000000000000 0.000000000000000 0.000000000000000
> 0.299999977738132 0.331662474918549 0.000000000000000
> 0.000000000000000 0.000000000000000 2.019068156482969
> ATOMIC_SPECIES
> Zn 65.38000 Zn_ONCV_PBE-1.0.upf
> Fe 55.84500 Fe_ONCV_PBE-1.0.upf
> O 15.99900 O_ONCV_PBE-1.0.upf
> ATOMIC_POSITIONS {crystal}
> Zn 0.863636000000000 0.954545000000000 0.475797000000000
> Zn 0.863636000000000 0.454545000000000 0.475797000000000
> Zn 0.363636000000000 0.454545000000000 0.475797000000000
> Zn 0.363636000000000 0.954545000000000 0.475797000000000
> Zn 0.545454000000000 0.181819000000000 0.487603000000000
> Zn 0.045455000000000 0.181818000000000 0.487603000000000
> Zn 0.045455000000000 0.681818000000000 0.487603000000000
> Zn 0.545455000000000 0.681818000000000 0.487602000000000
> Zn 0.590909000000000 0.863636000000000 0.523020000000000
> Zn 0.590909000000000 0.363636000000000 0.523020000000000
> Zn 0.090909000000000 0.363636000000000 0.523020000000000
> Zn 0.090909000000000 0.863636000000000 0.523020000000000
> Zn 0.272727000000000 0.090909000000000 0.534825000000000
> Zn 0.772727000000000 0.090909000000000 0.534826000000000
> Zn 0.772727000000000 0.590909000000000 0.534826000000000
> Zn 0.272727000000000 0.590909000000000 0.534825000000000
> Fe 0.954546000000000 0.068182000000000 0.481700000000000
> Fe 0.704545000000000 0.318182000000000 0.481700000000000
> Fe 0.204546000000000 0.568182000000000 0.481700000000000
> Fe 0.590909000000000 0.863636000000000 0.458088000000000
> Fe 0.204546000000000 0.818181000000000 0.481700000000000
> Fe 0.704545000000000 0.568182000000000 0.481700000000000
> Fe 0.590909000000000 0.363636000000000 0.458088000000000
> Fe 0.954545000000000 0.568182000000000 0.481700000000000
> Fe 0.704546000000000 0.818182000000000 0.481700000000000
> Fe 0.204545000000000 0.068182000000000 0.481700000000000
> Fe 0.204545000000000 0.318182000000000 0.481700000000000
> Fe 0.704546000000000 0.068181000000000 0.481700000000000
> Fe 0.454545000000000 0.068182000000000 0.481700000000000
> Fe 0.090909000000000 0.863637000000000 0.458088000000000
> Fe 0.090909000000000 0.363636000000000 0.458088000000000
> Fe 0.454545000000000 0.568182000000000 0.481700000000000
> Fe 0.681818000000000 0.977272000000000 0.528922000000000
> Fe 0.431818000000000 0.227273000000000 0.528922000000000
> Fe 0.931818000000000 0.477273000000000 0.528923000000000
> Fe 0.318182000000000 0.772727000000000 0.505311000000000
> Fe 0.931818000000000 0.727272000000000 0.528923000000000
> Fe 0.431818000000000 0.477273000000000 0.528922000000000
> Fe 0.318182000000000 0.272727000000000 0.505311000000000
> Fe 0.681818000000000 0.477273000000000 0.528923000000000
> Fe 0.431818000000000 0.727273000000000 0.528923000000000
> Fe 0.931818000000000 0.977273000000000 0.528923000000000
> Fe 0.931818000000000 0.227273000000000 0.528923000000000
> Fe 0.431818000000000 0.977272000000000 0.528923000000000
> Fe 0.181818000000000 0.977273000000000 0.528923000000000
> Fe 0.818182000000000 0.772728000000000 0.505311000000000
> Fe 0.818182000000000 0.272727000000000 0.505311000000000
> Fe 0.181818000000000 0.477273000000000 0.528923000000000
> O 0.021208000000000 0.351541000000000 0.468710000000000
> O 0.642439000000000 0.036341000000000 0.493900000000000
> O 0.269690000000000 0.845466000000000 0.471866000000000
> O 0.521208000000000 0.584834000000000 0.468711000000000
> O 0.521208000000000 0.084834000000000 0.468710000000000
> O 0.021208000000000 0.851541000000000 0.468710000000000
> O 0.269690000000000 0.345466000000000 0.471866000000000
> O 0.642439000000000 0.536342000000000 0.493900000000000
> O 0.142439000000000 0.536342000000000 0.493900000000000
> O 0.021208000000000 0.084834000000000 0.468710000000000
> O 0.769690000000000 0.345466000000000 0.471866000000000
> O 0.521208000000000 0.851541000000000 0.468711000000000
> O 0.887883000000000 0.284822000000000 0.494689000000000
> O 0.766652000000000 0.100022000000000 0.469499000000000
> O 0.387883000000000 0.551530000000000 0.494689000000000
> O 0.139401000000000 0.790898000000000 0.491533000000000
> O 0.639401000000000 0.790898000000000 0.491533000000000
> O 0.387883000000000 0.284822000000000 0.494689000000000
> O 0.887883000000000 0.551530000000000 0.494689000000000
> O 0.266652000000000 0.100022000000000 0.469499000000000
> O 0.266652000000000 0.600022000000000 0.469499000000000
> O 0.639401000000000 0.290898000000000 0.491533000000000
> O 0.887882000000000 0.051530000000000 0.494689000000000
> O 0.387883000000000 0.784822000000000 0.494689000000000
> O 0.887883000000000 0.784822000000000 0.494689000000000
> O 0.387883000000000 0.051530000000000 0.494689000000000
> O 0.766652000000000 0.600022000000000 0.469499000000000
> O 0.142439000000000 0.036341000000000 0.493900000000000
> O 0.021208000000000 0.584834000000000 0.468710000000000
> O 0.521209000000000 0.351541000000000 0.468710000000000
> O 0.769690000000000 0.845466000000000 0.471866000000000
> O 0.139401000000000 0.290898000000000 0.491533000000000
> O 0.748481000000000 0.260632000000000 0.515933000000000
> O 0.369712000000000 0.945432000000000 0.541123000000000
> O 0.996962000000000 0.754557000000000 0.519089000000000
> O 0.248481000000000 0.493925000000000 0.515933000000000
> O 0.248481000000000 0.993924000000000 0.515933000000000
> O 0.748481000000000 0.760632000000000 0.515933000000000
> O 0.996962000000000 0.254556000000000 0.519089000000000
> O 0.369712000000000 0.445432000000000 0.541123000000000
> O 0.869712000000000 0.445433000000000 0.541123000000000
> O 0.748481000000000 0.993924000000000 0.515933000000000
> O 0.496962000000000 0.254556000000000 0.519089000000000
> O 0.248481000000000 0.760632000000000 0.515933000000000
> O 0.615155000000000 0.193913000000000 0.541912000000000
> O 0.493924000000000 0.009113000000000 0.516722000000000
> O 0.115155000000000 0.460621000000000 0.541912000000000
> O 0.866674000000000 0.699989000000000 0.538756000000000
> O 0.366674000000000 0.699989000000000 0.538756000000000
> O 0.115155000000000 0.193913000000000 0.541912000000000
> O 0.615155000000000 0.460621000000000 0.541912000000000
> O 0.993924000000000 0.009113000000000 0.516722000000000
> O 0.993924000000000 0.509113000000000 0.516722000000000
> O 0.366674000000000 0.199989000000000 0.538756000000000
> O 0.615155000000000 0.960621000000000 0.541912000000000
> O 0.115155000000000 0.693913000000000 0.541912000000000
> O 0.615155000000000 0.693913000000000 0.541912000000000
> O 0.115155000000000 0.960621000000000 0.541912000000000
> O 0.493924000000000 0.509113000000000 0.516722000000000
> O 0.869712000000000 0.945432000000000 0.541123000000000
> O 0.748481000000000 0.493925000000000 0.515933000000000
> O 0.248481000000000 0.260632000000000 0.515933000000000
> O 0.496962000000000 0.754557000000000 0.519089000000000
> O 0.866674000000000 0.199989000000000 0.538756000000000
> K_POINTS {automatic}
> 2 2 1 1 1 1
>
> The following is how the energy changes after each optimization step. At
> the last optimization step ( Energy error = 1.5E+00 Ry), scf didn't
> converge even after 300 iterations.
> Energy error = 0.0E+00 Ry
> Energy error = 1.9E+01 Ry
> Energy error = 2.5E+01 Ry
> Energy error = 2.7E+01 Ry
> Energy error = 2.7E+01 Ry
> Energy error = 2.7E+01 Ry
> Energy error = 2.4E+01 Ry
> Energy error = 2.0E+01 Ry
> Energy error = 1.5E+01 Ry
> Energy error = 1.1E+01 Ry
> Energy error = 8.3E+00 Ry
> Energy error = 6.5E+00 Ry
> Energy error = 5.1E+00 Ry
> Energy error = 4.3E+00 Ry
> Energy error = 3.7E+00 Ry
> Energy error = 3.2E+00 Ry
> Energy error = 2.8E+00 Ry
> Energy error = 2.5E+00 Ry
> Energy error = 2.2E+00 Ry
> Energy error = 2.0E+00 Ry
> Energy error = 1.7E+00 Ry
> Energy error = 1.5E+00 Ry
> Please suggest how I can overcome the issue and what may be the reason! It
> will be really helpful!
>
>
> Thank you!
> Anupriya Nyayban
> Postdoc, IIT Madras
>
> On Wed, Jan 24, 2024 at 6:02 PM Anupriya Nyayban <
> anupriya_rs at phy.nits.ac.in> wrote:
>
>> Dear users and experts,
>>
>> I have considered a (311) plane of 2 layers of ZnFe2O4 structure. The
>> attached input file is for the vc-relax calculation. The following is how
>> the energy changes after each optimization step. At the last optimization
>> step ( Energy error = 1.5E+00 Ry), scf didn't converge even after 300
>> iterations.
>> Energy error = 0.0E+00 Ry
>> Energy error = 1.9E+01 Ry
>> Energy error = 2.5E+01 Ry
>> Energy error = 2.7E+01 Ry
>> Energy error = 2.7E+01 Ry
>> Energy error = 2.7E+01 Ry
>> Energy error = 2.4E+01 Ry
>> Energy error = 2.0E+01 Ry
>> Energy error = 1.5E+01 Ry
>> Energy error = 1.1E+01 Ry
>> Energy error = 8.3E+00 Ry
>> Energy error = 6.5E+00 Ry
>> Energy error = 5.1E+00 Ry
>> Energy error = 4.3E+00 Ry
>> Energy error = 3.7E+00 Ry
>> Energy error = 3.2E+00 Ry
>> Energy error = 2.8E+00 Ry
>> Energy error = 2.5E+00 Ry
>> Energy error = 2.2E+00 Ry
>> Energy error = 2.0E+00 Ry
>> Energy error = 1.7E+00 Ry
>> Energy error = 1.5E+00 Ry
>> Please suggest how I can overcome the issue and what may be the reason!
>>
>> Thank you!
>>
>> With regards
>> Anupriya Nyayban
>> IIT Madras, India
>>
>
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